1306.1673 (Tim Gould et al.)

Dispersion corrections in graphenic systems: a simple and effective
model of binding    [PDF]

Tim Gould, S. Lebègue, John F. Dobson

We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation dispersion interactions. The model is given as a simple additive correction to standard density functional theory (DFT) calculations, of form $\Delta U(D)=f(D)[U^{vdW}(D)-U^{DFT}(D)]$ where $D$ is the interlayer distance. The functions are parametrised by matching contact properties, and long-range dispersion to known values, and the model is found to accurately match high-level \emph{ab initio} results for graphite across a wide range of $D$ values. We employ the correction on the difficult bigraphene binding and graphite exfoliation problems, as well as lithium intercalated graphite LiC$_6$. We predict the binding energy of bigraphene to be $0.27$J/m^2, and the exfoliation energy of graphite to be $0.31$J/m^2, respectively slightly less and slightly more than the bulk layer binding energy $0.295$J/m^2/layer. Material properties of LiC$_6$ are found to be essentially unchanged compared to the local density approximation. This is appropriate in view of the relative unimportance of dispersion interactions for LiC$_6$ layer binding.

View original: http://arxiv.org/abs/1306.1673